5-Fluoroorotic acid methyl ester - ≥96% , CAS No.1996-54-9

CAS: 1996-54-9 Cat. No.: F1322283 PubChem CID: 248054

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C(=O)NC(=O)N1)F
• IUPAC Name: methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylate
• InChIKey: HVRPGESTLCRKKH-UHFFFAOYSA-N
• INCHI: 1S/C6H5FN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)
• Isomeric SMILES: COC(=O)C1=C(C(=O)NC(=O)N1)F
• Alternate CAS: 1996-54-9
• PubChem CID: 248054
• NSC Number: 64333

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Hydropyrimidine carboxylic acids and derivatives Pyrimidones Halopyrimidines Aryl fluorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Methyl esters Ureas Lactams Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Pyrimidine-6-carboxylic acid - Halopyrimidine - Pyrimidone - Aryl fluoride - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Methyl ester - Vinylogous halide - Vinylogous amide - Lactam - Carboxylic acid ester - Urea - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 188.110 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 188.023 Da
• Monoisotopic Mass: 188.023 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 323.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1